methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate

C16H28O4 — CID 102377119

IUPACmethyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCC(CO)(C1)OC2(C(C)C)C(C)C
InChIInChI=1S/C16H28O4/c1-11(2)16(12(3)4)15(13(18)19-5)8-6-7-14(9-15,10-17)20-16/h11-12,17H,6-10H2,1-5H3/t14?,15-/m1/s1
InChIKeyVZEUMNPQINWEHB-YSSOQSIOSA-N
MW284.40 g/mol
LogP2.53
Rot. Bonds4

About methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate

methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 102377119) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID102377119
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCC(CO)(C1)OC2(C(C)C)C(C)C
InChIInChI=1S/C16H28O4/c1-11(2)16(12(3)4)15(13(18)19-5)8-6-7-14(9-15,10-17)20-16/h11-12,17H,6-10H2,1-5H3/t14?,15-/m1/s1
InChIKeyVZEUMNPQINWEHB-YSSOQSIOSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate with MolForge

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Related Compounds

2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379548
methyl 2-[(1R,4S,5R)-4-(5-hydroxy-4-methylpentyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
CID 44378877
(1R*, 5R*)-7,7-diethylnyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 11557705
5,7-Bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.0^1.5^]undecan-2-one
CID 11586651
(4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7-hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
CID 11658796
(1R*, 3S*)-3-acetoxymethyl-1-(1-S-ethyl-oxiranyl)-3-hydroxy-cyclohexanecarboxylic acid methyl ester
CID 11680989
methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate
CID 11808660
5,7-Bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 73020744
7,7-Di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 90712969
8-Hydroxy-5-(hydroxymethyl)-3,6-dioxatricyclo[6.3.1.01,5]dodecan-2-one
CID 91334120
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
CID 139040011

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (CID 102377119) is methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@@]12CCCC(CO)(C1)OC2(C(C)C)C(C)C.
What is the InChIKey of methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is VZEUMNPQINWEHB-YSSOQSIOSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)16(12(3)4)15(13(18)19-5)8-6-7-14(9-15,10-17)20-16/h11-12,17H,6-10H2,1-5H3/t14?,15-/m1/s1.
What are the key properties of methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 102377119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).